4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate

C96H73Br5N14O12 — CID 158373564

IUPAC4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate
SMILESC.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.N#Cc1ccc(CBr)cc1.O=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.[C-]#[N+]c1ccc(Cn2c(C(=O)OC)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C24H18BrN5O3.C24H17BrN2O3.C23H16BrN5O3.C16H12BrNO3.C8H6BrN.CH4/c1-32-24(31)22-13-19-20(25)11-18(33-17-5-3-2-4-6-17)12-21(19)30(22)14-15-7-9-16(10-8-15)23-26-28-29-27-23;1-26-17-10-8-16(9-11-17)15-27-22-13-19(30-18-6-4-3-5-7-18)12-21(25)20(22)14-23(27)24(28)29-2;24-19-10-17(32-16-4-2-1-3-5-16)11-20-18(19)12-21(23(30)31)29(20)13-14-6-8-15(9-7-14)22-25-27-28-26-22;1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10;9-5-7-1-3-8(6-10)4-2-7;/h2-13H,14H2,1H3,(H,26,27,28,29);3-14H,15H2,2H3;1-12H,13H2,(H,30,31)(H,25,26,27,28);2-9,18H,1H3;1-4H,5H2;1H4
InChIKeyGUXNWNBENIAETK-UHFFFAOYSA-N
MW2014.25 g/mol
LogP24.51
Rot. Bonds21

About 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate

4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate (PubChem CID 158373564) has the molecular formula C96H73Br5N14O12 and a molecular weight of 2014.25 g/mol. Its IUPAC name is 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Name4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate
PubChem CID158373564
Molecular FormulaC96H73Br5N14O12
Molecular Weight2014.25 g/mol
Exact Mass2008.14
IUPAC Name4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate
SMILESC.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.N#Cc1ccc(CBr)cc1.O=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.[C-]#[N+]c1ccc(Cn2c(C(=O)OC)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C24H18BrN5O3.C24H17BrN2O3.C23H16BrN5O3.C16H12BrNO3.C8H6BrN.CH4/c1-32-24(31)22-13-19-20(25)11-18(33-17-5-3-2-4-6-17)12-21(19)30(22)14-15-7-9-16(10-8-15)23-26-28-29-27-23;1-26-17-10-8-16(9-11-17)15-27-22-13-19(30-18-6-4-3-5-7-18)12-21(25)20(22)14-23(27)24(28)29-2;24-19-10-17(32-16-4-2-1-3-5-16)11-20-18(19)12-21(23(30)31)29(20)13-14-6-8-15(9-7-14)22-25-27-28-26-22;1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10;9-5-7-1-3-8(6-10)4-2-7;/h2-13H,14H2,1H3,(H,26,27,28,29);3-14H,15H2,2H3;1-12H,13H2,(H,30,31)(H,25,26,27,28);2-9,18H,1H3;1-4H,5H2;1H4
InChIKeyGUXNWNBENIAETK-UHFFFAOYSA-N
XLogP24.51
TPSA320.77 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002014.25
LogP ≤ 524.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate with MolForge

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Related Compounds

4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid
CID 135358019
methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate
CID 135358239
2-bromo-4-hydroxybenzaldehyde;4-bromo-2-(hydroxymethyl)-1H-indol-6-ol;bromo(methoxy)methane;2-bromo-4-(methoxymethoxy)benzaldehyde;bromomethylbenzene;(4-bromo-6-phenylmethoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[2-bromo-4-(methoxymethoxy)phenyl]prop-2-enoate;methyl 4-bromo-6-hydroxy-1H-indole-2-carboxylate;methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 158697878
disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol
CID 160779484

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate (CID 158373564) is 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate is C.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.N#Cc1ccc(CBr)cc1.O=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.[C-]#[N+]c1ccc(Cn2c(C(=O)OC)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is GUXNWNBENIAETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O3.C24H17BrN2O3.C23H16BrN5O3.C16H12BrNO3.C8H6BrN.CH4/c1-32-24(31)22-13-19-20(25)11-18(33-17-5-3-2-4-6-17)12-21(19)30(22)14-15-7-9-16(10-8-15)23-26-28-29-27-23;1-26-17-10-8-16(9-11-17)15-27-22-13-19(30-18-6-4-3-5-7-18)12-21(25)20(22)14-23(27)24(28)29-2;24-19-10-17(32-16-4-2-1-3-5-16)11-20-18(19)12-21(23(30)31)29(20)13-14-6-8-15(9-7-14)22-25-27-28-26-22;1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10;9-5-7-1-3-8(6-10)4-2-7;/h2-13H,14H2,1H3,(H,26,27,28,29);3-14H,15H2,2H3;1-12H,13H2,(H,30,31)(H,25,26,27,28);2-9,18H,1H3;1-4H,5H2;1H4.
What are the key properties of 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 2014.25 g/mol, XLogP of 24.51, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzonitrile;4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid;methane;methyl 4-bromo-1-[(4-isocyanophenyl)methyl]-6-phenoxyindole-2-carboxylate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 158373564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).